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	hartrees
Energy at 0K	-193.163665
Energy at 298.15K	-193.170083
HF Energy	-193.163665
Nuclear repulsion energy	119.943482

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3799	3687	32.17
2	A'	3253	3157	8.89
3	A'	3152	3059	3.81
4	A'	3144	3050	14.31
5	A'	3035	2946	18.69
6	A'	1716	1665	159.58
7	A'	1466	1423	5.95
8	A'	1440	1397	3.27
9	A'	1393	1351	34.91
10	A'	1345	1305	13.91
11	A'	1205	1169	142.05
12	A'	1011	982	31.62
13	A'	973	944	15.22
14	A'	861	836	6.49
15	A'	478	464	17.02
16	A'	411	399	1.69
17	A"	3092	3001	12.02
18	A"	1446	1403	7.68
19	A"	1055	1024	0.01
20	A"	826	801	68.25
21	A"	718	697	0.38
22	A"	499	484	2.70
23	A"	453	439	96.99
24	A"	181	176	1.27

Atom	x (Å)	y (Å)	z (Å)
C1	0.944	-1.067	0.000
C2	0.000	0.096	0.000
C3	0.355	1.390	0.000
O4	-1.305	-0.336	0.000
H5	1.984	-0.725	0.000
H6	0.771	-1.696	0.886
H7	0.771	-1.696	-0.886
H8	1.404	1.675	0.000
H9	-0.386	2.191	0.000
H10	-1.897	0.427	0.000

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10
C1		1.4982	2.5273	2.3641	1.0952	1.0999	1.0999	2.7805	3.5196	3.2098
C2	1.4982		1.3417	1.3745	2.1470	2.1430	2.1430	2.1125	2.1303	1.9258
C3	2.5273	1.3417		2.3948	2.6696	3.2379	3.2379	1.0871	1.0910	2.4495
O4	2.3641	1.3745	2.3948		3.3113	2.6350	2.6350	3.3736	2.6895	0.9662
H5	1.0952	2.1470	2.6696	3.3113		1.7885	1.7885	2.4685	3.7575	4.0483
H6	1.0999	2.1430	3.2379	2.6350	1.7885		1.7719	3.5422	4.1517	3.5231
H7	1.0999	2.1430	3.2379	2.6350	1.7885	1.7719		3.5422	4.1517	3.5231
H8	2.7805	2.1125	1.0871	3.3736	2.4685	3.5422	3.5422		1.8631	3.5293
H9	3.5196	2.1303	1.0910	2.6895	3.7575	4.1517	4.1517	1.8631		2.3234
H10	3.2098	1.9258	2.4495	0.9662	4.0483	3.5231	3.5231	3.5293	2.3234

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	125.632	C1	C2	O4	110.687
C2	C1	H5	110.801	C2	C1	H6	110.200
C2	C1	H7	110.200	C2	C3	H8	120.498
C2	C3	H9	121.908	C2	O4	H10	109.484
C3	C2	O4	123.681	H5	C1	H6	109.126
H5	C1	H7	109.126	H6	C1	H7	107.310
H8	C3	H9	117.594

All results from a given calculation for C₃H₆O (Acetone enol)

using model chemistry: B3LYP/aug-cc-pVDZ

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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Number	Element	Mulliken
1	C	0.711
2	C	0.691
3	C	0.985
4	O	-0.536
5	H	-0.311
6	H	-0.168
7	H	-0.168
8	H	-0.594
9	H	-0.742
10	H	0.131

	x	y	z	Total
	0.005	0.531	0.000	0.531
CHELPG
AIM
ESP

	x	y	z
x	6.796	0.207	0.000
y	0.207	8.454	0.000
z	0.000	0.000	5.294

<r²>	81.302
(<r²>)^1/2	9.017

All results from a given calculation for C3H6O (Acetone enol)

using model chemistry: B3LYP/aug-cc-pVDZ

States and conformations

All results from a given calculation for C₃H₆O (Acetone enol)